{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.918626 0.803338 0 ] [ 0.196662 0.918626 0 ] [ 0.196662 0.081374 0.5 ] [ 0.918626 0.196662 0.5 ] [ 0.803338 0.081374 0 ] [ 0.081374 0.196662 0 ] [ 0.081374 0.803338 0.5 ] [ 0.803338 0.918626 0.5 ] [ 0.418626 0.303338 0.5 ] [ 0.696662 0.418626 0.5 ] [ 0.696662 0.581374 0 ] [ 0.418626 0.696662 0 ] [ 0.303338 0.581374 0.5 ] [ 0.581374 0.696662 0.5 ] [ 0.581374 0.303338 0 ] [ 0.303338 0.418626 0 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0.63951 0.86049 0 ] [ 0.86049 0.63951 0.5 ] [ 0.86049 0.36049 0 ] [ 0.63951 0.13951 0.5 ] [ 0.13951 0.36049 0.5 ] [ 0.36049 0.13951 0 ] [ 0.36049 0.86049 0.5 ] [ 0.13951 0.63951 0 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ni" "Ni" "Ni" "Ni" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.6547403994 "source-unit" "angstrom" } "c" { "source-value" 4.80245172075 "source-unit" "angstrom" } }